CCCBDB calculation results Page

using model chemistry: PBE1PBE/aug-cc-pVTZ

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS cis	¹A^'
1	3	yes	C1 cis	¹A^'

State

Conformation

minimum conformation

conformer description

state description

CS cis

¹A^'

yes

C1 cis

¹A^'

Conformer 1 (CS cis)

Jump to S1C2 S1C3

Energy calculated at PBE1PBE/aug-cc-pVTZ

	hartrees
Energy at 0K	-209.043535
Energy at 298.15K	-209.049623
HF Energy	-209.043535
Nuclear repulsion energy	119.794087

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at PBE1PBE/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3632	3493	31.00
2	A'	3133	3012	11.78
3	A'	3039	2922	51.24
4	A'	2945	2832	77.06
5	A'	1811	1742	548.02
6	A'	1533	1474	23.13
7	A'	1487	1430	7.30
8	A'	1460	1404	5.07
9	A'	1390	1336	11.34
10	A'	1316	1265	108.00
11	A'	1177	1131	22.34
12	A'	1019	979	42.03
13	A'	619	595	13.93
14	A'	344	330	7.94
15	A"	3096	2977	21.42
16	A"	1478	1421	6.80
17	A"	1149	1105	0.33
18	A"	1042	1002	1.85
19	A"	618	594	110.83
20	A"	206	198	0.38
21	A"	110	106	0.39

Unscaled Zero Point Vibrational Energy (zpe) 16302.1 cm^-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 15674.5 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/aug-cc-pVTZ

A	B	C
1.50209	0.14742	0.13773

See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.284	-0.751	0.000
O2	1.397	-1.223	0.000
N3	0.000	0.569	0.000
C4	-1.329	1.121	0.000
H5	-0.630	-1.376	0.000
H6	0.794	1.189	0.000
H7	-2.049	0.302	0.000
H8	-1.512	1.731	0.888
H9	-1.512	1.731	-0.888

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2096	1.3500	2.4702	1.1072	2.0060	2.5590	3.1890	3.1890
O2	1.2096		2.2725	3.5950	2.0331	2.4865	3.7684	4.2399	4.2399
N3	1.3500	2.2725		1.4386	2.0445	1.0077	2.0662	2.1032	2.1032
C4	2.4702	3.5950	1.4386		2.5924	2.1241	1.0904	1.0926	1.0926
H5	1.1072	2.0331	2.0445	2.5924		2.9340	2.1971	3.3491	3.3491
H6	2.0060	2.4865	1.0077	2.1241	2.9340		2.9784	2.5298	2.5298
H7	2.5590	3.7684	2.0662	1.0904	2.1971	2.9784		1.7658	1.7658
H8	3.1890	4.2399	2.1032	1.0926	3.3491	2.5298	1.7658		1.7753
H9	3.1890	4.2399	2.1032	1.0926	3.3491	2.5298	1.7658	1.7753

picture of N-methylformamide state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	124.671	C1	N3	H6	115.845
O2	C1	N3	125.118	O2	C1	H5	122.638
N3	C1	H5	112.244	N3	C4	H7	108.789
N3	C4	H8	111.652	N3	C4	H9	111.652
C4	N3	H6	119.484	H7	C4	H8	107.973
H7	C4	H9	107.973	H8	C4	H9	108.669

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.132
2	O	-0.576
3	N	0.023
4	C	-0.699
5	H	0.456
6	H	0.082
7	H	0.309
8	H	0.269
9	H	0.269

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-3.161	2.854	0.000	4.259
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.983	4.230	0.000
y	4.230	-24.533	0.000
z	0.000	0.000	-24.865

Traceless
	x	y	z
x	-2.284	4.230	0.000
y	4.230	1.392	0.000
z	0.000	0.000	0.893

Polar
3z²-r²	1.785
x²-y²	-2.451
xy	4.230
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	6.746	-1.170	0.000
y	-1.170	6.635	0.000
z	0.000	0.000	4.347

<r²> (average value of r²) Å²

<r²>	88.510
(<r²>)^1/2	9.408

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at PBE1PBE/aug-cc-pVTZ

	hartrees
Energy at 0K	-209.043535
Energy at 298.15K	-209.049623
HF Energy	-209.043535
Nuclear repulsion energy	119.794087

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at PBE1PBE/aug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/aug-cc-pVTZ

A	B	C
1.50209	0.14742	0.13773

See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/aug-cc-pVTZ

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 cis)

Jump to S1C1 S1C2

Energy calculated at PBE1PBE/aug-cc-pVTZ

	hartrees
Energy at 0K	-209.045308
Energy at 298.15K	-209.051371
HF Energy	-209.045308
Nuclear repulsion energy	121.930472

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at PBE1PBE/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3671	3530	30.13
2	A	3163	3041	0.26
3	A	3106	2986	21.61
4	A	3047	2930	42.68
5	A	2964	2850	99.37
6	A	1803	1734	378.44
7	A	1565	1505	112.13
8	A	1494	1436	7.49
9	A	1488	1431	23.68
10	A	1434	1379	18.48
11	A	1419	1364	3.80
12	A	1239	1191	65.56
13	A	1159	1114	21.38
14	A	1151	1107	0.78
15	A	1030	990	0.05
16	A	979	941	23.00
17	A	771	741	0.84
18	A	551	530	42.40
19	A	296	285	13.94
20	A	283	272	63.95
21	A	61	59	0.26

Unscaled Zero Point Vibrational Energy (zpe) 16336.5 cm^-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 15707.6 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/aug-cc-pVTZ

A	B	C
0.67255	0.20584	0.16243

See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.860	0.434	0.003
O2	1.367	-0.669	0.000
N3	-0.468	0.654	-0.019
C4	-1.416	-0.438	0.005
H5	1.453	1.362	0.017
H6	-0.794	1.600	0.056
H7	-2.410	-0.049	-0.210
H8	-1.145	-1.173	-0.752
H9	-1.424	-0.936	0.976

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2137	1.3467	2.4374	1.1022	2.0250	3.3125	2.6778	2.8356
O2	1.2137		2.2625	2.7925	2.0336	3.1343	3.8331	2.6695	2.9687
N3	1.3467	2.2625		1.4461	2.0485	1.0037	2.0741	2.0814	2.1055
C4	2.4374	2.7925	1.4461		3.3876	2.1315	1.0884	1.0893	1.0919
H5	1.1022	2.0336	2.0485	3.3876		2.2606	4.1197	3.7108	3.8057
H6	2.0250	3.1343	1.0037	2.1315	2.2606		2.3246	2.9099	2.7706
H7	3.3125	3.8331	2.0741	1.0884	4.1197	2.3246		1.7769	1.7791
H8	2.6778	2.6695	2.0814	1.0893	3.7108	2.9099	1.7769		1.7664
H9	2.8356	2.9687	2.1055	1.0919	3.8057	2.7706	1.7791	1.7664

picture of N-methylformamide state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	121.516	C1	N3	H6	118.253
O2	C1	N3	124.085	O2	C1	H5	122.751
N3	C1	H5	113.163	N3	C4	H7	109.021
N3	C4	H8	109.557	N3	C4	H9	111.351
C4	N3	H6	119.847	H7	C4	H8	109.362
H7	C4	H9	109.364	H8	C4	H9	108.160

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.114
2	O	-0.569
3	N	0.004
4	C	-0.718
5	H	0.461
6	H	0.054
7	H	0.262
8	H	0.357
9	H	0.262

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-2.988	2.610	0.000	3.967
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.876	2.726	-0.000
y	2.726	-22.520	0.000
z	-0.000	0.000	-24.942

Traceless
	x	y	z
x	-2.145	2.726	-0.000
y	2.726	2.889	0.000
z	-0.000	0.000	-0.745

Polar
3z²-r²	-1.489
x²-y²	-3.356
xy	2.726
xz	-0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	7.143	-0.077	0.000
y	-0.077	6.034	0.000
z	0.000	0.000	4.388

<r²> (average value of r²) Å²

<r²>	78.177
(<r²>)^1/2	8.842

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for HCONHCH3 (N-methylformamide)

using model chemistry: PBE1PBE/aug-cc-pVTZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

All results from a given calculation for HCONHCH₃ (N-methylformamide)